GENERAL INFO

Title: 000037097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -440.840312254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3468 -0.4094 0.0703 2.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4411 -48.7867 -64.9266 5.4491 0.3047 -0.2644

JOB |

Energies

Energy Value Units
SCF Done: -440.840303670 Eh
Zero-point correction 0.172790 Eh
Thermal correction to Energy 0.183485 Eh
Thermal correction to Enthalpy 0.184429 Eh
Thermal correction to Gibbs Free Energy 0.137209 Eh
Sum of electronic and zero-point Energies -440.667514 Eh
Sum of electronic and thermal Energies -440.656819 Eh
Sum of electronic and thermal Enthalpies -440.655875 Eh
Sum of electronic and thermal Free Energies -440.703094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3553 -0.3641 0.0055 2.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7826 -48.5502 -64.9440 5.3186 0.0090 0.0062

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